6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

C18H11ClFN3O — CID 90095088

IUPAC6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(-c3cccnc3-c3ccc(F)c(Cl)c3)ccc12
InChIInChI=1S/C18H11ClFN3O/c19-14-8-11(4-6-15(14)20)17-12(2-1-7-22-17)10-3-5-13-16(9-10)24-23-18(13)21/h1-9H,(H2,21,23)
InChIKeyWWMKBFGUYVACEP-UHFFFAOYSA-N
MW339.76 g/mol
LogP4.93
Rot. Bonds2

About 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine

6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (PubChem CID 90095088) has the molecular formula C18H11ClFN3O and a molecular weight of 339.76 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
PubChem CID90095088
Molecular FormulaC18H11ClFN3O
Molecular Weight339.76 g/mol
Exact Mass339.06
IUPAC Name6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine
SMILESNc1noc2cc(-c3cccnc3-c3ccc(F)c(Cl)c3)ccc12
InChIInChI=1S/C18H11ClFN3O/c19-14-8-11(4-6-15(14)20)17-12(2-1-7-22-17)10-3-5-13-16(9-10)24-23-18(13)21/h1-9H,(H2,21,23)
InChIKeyWWMKBFGUYVACEP-UHFFFAOYSA-N
XLogP4.93
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine (CID 90095088) is 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is Nc1noc2cc(-c3cccnc3-c3ccc(F)c(Cl)c3)ccc12.
What is the InChIKey of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
The InChIKey is WWMKBFGUYVACEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClFN3O/c19-14-8-11(4-6-15(14)20)17-12(2-1-7-22-17)10-3-5-13-16(9-10)24-23-18(13)21/h1-9H,(H2,21,23).
What are the key properties of 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine?
6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine has a molecular weight of 339.76 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 90095088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).